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functionals.c File Reference
#include <stdarg.h>
#include <stddef.h>
#include <stdio.h>
#include <string.h>
#include <stdlib.h>
#include "functionals.h"

Macros

#define __CVERSION__
 

Functions

static int my_printf (const char *fmt,...)
 
static void set_hf_weight (real w)
 
static real get_hf_weight (void)
 
static void set_cam_param (real w, real b)
 
enum FunError fun_select_by_name (const char *conf_string)
 
void drv1_clear (FunFirstFuncDrv *gga)
 
void drv2_clear (FunSecondFuncDrv *gga)
 
void drv3_clear (FunThirdFuncDrv *gga)
 
void drv4_clear (FunFourthFuncDrv *gga)
 
int fun_true (void)
 
int fun_false (void)
 
void dftreport_ (void)
 dftreport: report the selected functional and its configuration. More...
 
void dftlistfuncs_ (void)
 
void dftlistfuncs_using_printf_ (void)
 
int dft_isgga_ (void)
 
int dft_isgga__ (void)
 

Variables

Functionalavailable_functionals []
 
Functionalselected_func = &LDAFunctional
 
int(* fun_printf )(const char *fmt,...) = my_printf
 
void(* fun_set_hf_weight )(real w) = set_hf_weight
 
real(* fun_get_hf_weight )(void) = get_hf_weight
 
void(* fun_set_cam_param )(real w, real b) = set_cam_param
 

Detailed Description

General functional selection and input processing. (c) Pawel Salek, pawsa.nosp@m.@the.nosp@m.ochem.nosp@m..kth.nosp@m..se, 2001-08-02

Macro Definition Documentation

◆ __CVERSION__

#define __CVERSION__

Function Documentation

◆ dft_isgga_()

int dft_isgga_ ( void  )

◆ dft_isgga__()

int dft_isgga__ ( void  )

◆ dftlistfuncs_()

void dftlistfuncs_ ( void  )

◆ dftlistfuncs_using_printf_()

void dftlistfuncs_using_printf_ ( void  )

◆ dftreport_()

void dftreport_ ( void  )

dftreport: report the selected functional and its configuration.

References fun_printf, Functional_::name, Functional_::report, and selected_func.

Referenced by es_run().

◆ drv1_clear()

◆ drv2_clear()

void drv2_clear ( FunSecondFuncDrv gga)

Referenced by dftpot1_(), test_second(), and test_third().

◆ drv3_clear()

void drv3_clear ( FunThirdFuncDrv gga)

◆ drv4_clear()

void drv4_clear ( FunFourthFuncDrv gga)

Referenced by test_fourth().

◆ fun_false()

int fun_false ( void  )

◆ fun_select_by_name()

enum FunError fun_select_by_name ( const char *  conf_string)

Referenced by dft_setfunc().

◆ fun_true()

int fun_true ( void  )

◆ get_hf_weight()

static real get_hf_weight ( void  )
static

◆ my_printf()

static int my_printf ( const char *  fmt,
  ... 
)
static

◆ set_cam_param()

static void set_cam_param ( real  w,
real  b 
)
static

◆ set_hf_weight()

static void set_hf_weight ( real  w)
static

Variable Documentation

◆ available_functionals

◆ fun_get_hf_weight

real(* fun_get_hf_weight) (void) = get_hf_weight

◆ fun_printf

◆ fun_set_cam_param

void(* fun_set_cam_param) (real w, real b) = set_cam_param

Referenced by camb3lyp_read(), and dft_setfunc().

◆ fun_set_hf_weight

◆ selected_func